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Terpinene
CAS: 99-86-5 | C10H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-86-5
Molecular Formula:
C10H16
Molecular Weight:
136.238 g/mol
Names and Synonyms:
Terpinene
1-Methyl-4-propan-2-ylcyclohexa-1,3-diene
alpha-Terpinene
1-Isopropyl-4-methyl-1,3-cyclohexadiene
1-Methyl-4-isopropyl-1,3-cyclohexadiene
4-Isopropyl-1-methyl-1,3-cyclohexadiene
α-Terpinen
α-Terpinene
Terpilene
1-Methyl-4-(1-methylethyl)-1,3-cyclohexadiene
p-Mentha-1,3-diene
1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-
Identifiers:
SMILES:
CC1=CC=C(C(C)C)CC1
InChI:
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 136.24 g/mol | Legacy Database |
density | 0.85 g/cm³ | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/Terpinene None | Legacy Database |
cas-boiling-point | 175 °C None | Legacy Database |
cas-canonical-smile | C=1C=C(CCC1C)C(C)C None | Legacy Database |
cas-density | 0.8529 g/cm3 @ Temp: 23 °C None | Legacy Database |
cas-inchi | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3 None | Legacy Database |
cas-inchi-key | InChIKey=YHQGMYUVUMAZJR-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | <25 °C None | Legacy Database |
cas-name | α-Terpinene None | Legacy Database |
wikipedia-name | Terpinene None | Legacy Database |
LogP | 3.308900000000002 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 136.238 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 136.125200512 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 0 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 45.91200000000003 | RDKit |